4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid

C11H11F3O5S — CID 63074844

IUPAC4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid
SMILESCS(=O)(=O)c1cccc(OC(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-20(17,18)8-4-2-3-7(5-8)19-9(6-10(15)16)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeySKPMTBJEUQDQLF-UHFFFAOYSA-N
MW312.27 g/mol
LogP1.87
Rot. Bonds5

About 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid

4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid (PubChem CID 63074844) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid
PubChem CID63074844
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Name4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid
SMILESCS(=O)(=O)c1cccc(OC(CC(=O)O)C(F)(F)F)c1
InChIInChI=1S/C11H11F3O5S/c1-20(17,18)8-4-2-3-7(5-8)19-9(6-10(15)16)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16)
InChIKeySKPMTBJEUQDQLF-UHFFFAOYSA-N
XLogP1.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Methanesulfonylphenoxy)acetic acid
CID 23274137
(3R)-4,4-Difluoro-3-((4-methoxyphenyl)sulfonyl)butanoic acid
CID 16129580
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
CID 24916934
3-(4-Methanesulfonylphenoxy)propanoic acid
CID 43806771
m-CF3sulfonyl phenoxyacetic acid
CID 23274944
2-(3-Methoxybenzenesulfonyl)acetic acid
CID 23423137
3-[(3-Fluoro-4-methoxyphenyl)sulfonyl]propanoic acid
CID 24220791
(2R,3S)-2,3-dihydroxy-4-[3-(trifluoromethoxy)phenyl]sulfonylbutanoic acid
CID 58646013
1-Methylsulfonyl-3-(3,3,3-trifluoropropoxy)benzene
CID 60454466
Ethyl 2,2-difluoro-2-(4-methylsulfonylphenoxy)acetate
CID 66453713
4-[(Trifluoromethyl)sulfonyl]phenyl acetate
CID 67200435
2-Methyl-2-((3-(trifluoromethoxy)phenyl)sulfonyl)propanoic acid
CID 69086288

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid (CID 63074844) is 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid is CS(=O)(=O)c1cccc(OC(CC(=O)O)C(F)(F)F)c1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid?
The InChIKey is SKPMTBJEUQDQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-20(17,18)8-4-2-3-7(5-8)19-9(6-10(15)16)11(12,13)14/h2-5,9H,6H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid?
4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid has a molecular weight of 312.27 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-methylsulfonylphenoxy)butanoic acid is sourced from PubChem (CID 63074844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).